4-(cyclohexylmethyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 521907
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(c(n[nH]c1=O)c1ccncc1)CC1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1CC1CCCCC1)c1ccncc1
• InChI: InChI=1S/C14H18N4O/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)
• InChIKey: IGQQABGDWAYYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(cyclohexylmethyl)-5-(pyridin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(cyclohexylmethyl)-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.124669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4118555
• LogD (pH = 7.4): 2.413812
• Log P: 2.414603
• 摩尔折射率: 72.3209 cm^3
• 极化性: 27.608343 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.67
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3